source/unres-dock/CMakeLists.txt

   1 #
   2
   3 enable_language (Fortran)
   4
   5 set(UNRES_DOCK
   6         generator.f
   7 )
   8
   9
  10 if (Fortran_COMPILER_NAME STREQUAL "gfortran")
  11   set(CPPFLAGS "${CPPFLAGS} -DGFORTRAN")
  12 endif (Fortran_COMPILER_NAME STREQUAL "gfortran")
  13
  14
  15 #=========================================
  16 # Build the binaries
  17 #=========================================
  18 add_executable(UNRES_DOCK_BIN   ${UNRES_DOCK} )
  19 set_target_properties(UNRES_DOCK_BIN PROPERTIES OUTPUT_NAME generator )
  20 set_property(TARGET UNRES_DOCK_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
  21
  22
  23 #=========================================
  24 # Install Path
  25 #=========================================
  26 install(TARGETS UNRES_DOCK_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/unres-dock)
  27
  28 # Add tests
  29
  30 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
  31   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
  32      MESSAGE (STATUS "LAM MPI library detected")
  33      set (boot_lam "-boot")
  34   else()
  35      set (boot_lam "")
  36   endif()
  37
  38   if (UNRES_SRUN)
  39    set (np "-n")
  40    set (mpiexec "srun")
  41   elseif(UNRES_MPIRUN)
  42    set (np "-np")
  43    set (mpiexec "mpirun")
  44   else()
  45    set (np "-np")
  46    set (mpiexec "mpiexec")
  47   endif()
  48
  49
  50
  51
  52
  53 if(UNRES_WITH_MPI)
  54
  55 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_DOCK.sh
  56 "#!/bin/sh
  57
  58 ${mpiexec} ${boot_lam} ${np} 1 ../../bin/generator $1 $2 0 8 -991234
  59 cat 2WFU_A.pdb > plik1ter.pdb
  60 echo TER >>  plik1ter.pdb
  61 cat 2WFU_B.pdb >> plik1ter.pdb
  62
  63 pdb=`ls model??.pdb |wc -w`
  64 sco=`ls template??.sco |wc -w`
  65
  66 if [ "$pdb" = "8" ] && [ "$sco" = "8" ]; then
  67   echo "8 starting models generated"
  68 else
  69   exit 1
  70 fi
  71 ")
  72
  73 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_DOCK.sh
  74         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
  75         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
  76 )
  77
  78
  79   if(UNRES_MD_FF STREQUAL "E0LL2Y")
  80
  81   FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dock/
  82       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
  83
  84    if (UNRES_5D)
  85    set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
  86    set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
  87    set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
  88    else()
  89    set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
  90    set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
  91    set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
  92    endif()
  93
  94 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
  95 "#!/bin/sh
  96 export POT=GB
  97 export FGPROCS=$2
  98 export PREFIX=$1
  99 #-----------------------------------------------------------------------------
 100 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 101 #-----------------------------------------------------------------------------
 102 DD=${CMAKE_SOURCE_DIR}/PARAM
 103 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 104 export THETPAR=$DD/theta_abinitio_old_ext.parm
 105 export THETPARPDB=$DD/thetaml_ext.5parm
 106 export ROTPARPDB=$DD/scgauss_ext.parm
 107 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 108 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 109 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 110 export ELEPAR=$DD/electr_631Gdp_ext.parm
 111 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 112 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 113 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 114 export SCPPAR=$DD/scp_ext.parm
 115 export PATTERN=$DD/patterns.cart
 116 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 117 #-----------------------------------------------------------------------------
 118 echo CTEST_FULL_OUTPUT
 119 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 120 ./mremd_check.sh $1
 121 ")
 122
 123 #
 124 # File permissions workaround
 125 #
 126 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 127         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 128         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 129 )
 130
 131 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 132 "#!/bin/sh
 133 export POT=GB
 134 export PREFIX=$1
 135 #-----------------------------------------------------------------------------
 136 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
 137 #-----------------------------------------------------------------------------
 138 DD=${CMAKE_SOURCE_DIR}/PARAM
 139 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 140 export THETPAR=$DD/theta_abinitio_old_ext.parm
 141 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 142 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 143 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 144 export ELEPAR=$DD/electr_631Gdp_ext.parm
 145 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 146 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 147 export SCPPAR=$DD/scp_ext.parm
 148 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 149 export THETPARPDB=$DD/thetaml_ext.5parm
 150 export ROTPARPDB=$DD/scgauss_ext.parm
 151 export PATTERN=$DD/patterns.cart
 152 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 153 export CONTFUNC=GB
 154 export SIDEP=$DD/contact_ext.3.parm
 155 export SCRATCHDIR=.
 156 #-----------------------------------------------------------------------------
 157 echo CTEST_FULL_OUTPUT
 158 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
 159 ./wham_check.sh $1
 160 ")
 161
 162 #
 163 # File permissions workaround
 164 #
 165 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 166         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 167         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 168 )
 169
 170 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 171 "#!/bin/sh
 172 export POT=GB
 173 export INPUT=$1
 174 export INTIN=wham
 175 export OUTPUT=clust
 176 export PDB=CART
 177 export COORD=CX
 178 export PRINTCOOR=PRINT_PDB
 179 #-----------------------------------------------------------------------------
 180 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
 181 #-----------------------------------------------------------------------------
 182 DD=${CMAKE_SOURCE_DIR}/PARAM
 183 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 184 export THETPAR=$DD/theta_abinitio_old_ext.parm
 185 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 186 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 187 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 188 export ELEPAR=$DD/electr_631Gdp_ext.parm
 189 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 190 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 191 export SCPPAR=$DD/scp_ext.parm
 192 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 193 export THETPARPDB=$DD/thetaml_ext.5parm
 194 export ROTPARPDB=$DD/scgauss_ext.parm
 195 export PATTERN=$DD/patterns.cart
 196 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 197 export CONTFUNC=GB
 198 export SIDEP=$DD/contact_ext.3.parm
 199 export SCRATCHDIR=.
 200 #-----------------------------------------------------------------------------
 201 echo CTEST_FULL_OUTPUT
 202 ${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN |uniq
 203 ./cluster_wham_check.sh $1
 204 ")
 205
 206 #
 207 # File permissions workaround
 208 #
 209 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 210         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 211         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 212 )
 213
 214
 215     add_test(NAME UNRES_M_DOCK_generator COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_DOCK.sh 2WFU_A.pdb 2WFU_B.pdb )
 216     add_test(NAME UNRES_M_DOCK_mremd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 2WFU_dock 1 8 )
 217     add_test(NAME UNRES_M_DOCK_wham COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh wham 2)
 218     add_test(NAME UNRES_M_DOCK_cluster COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh cluster 2 )
 219
 220
 221   elseif(UNRES_MD_FF STREQUAL "NEWCORR")
 222
 223    FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dock_newcorr/
 224       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
 225
 226    if (UNRES_5D)
 227    set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
 228    set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
 229    set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
 230    else()
 231    set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 232    set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 233    set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
 234    endif()
 235
 236 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 237 "#!/bin/sh
 238 export POT=GB
 239 export FGPROCS=$2
 240 export PREFIX=$1
 241 #-----------------------------------------------------------------------------
 242 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 243 #-----------------------------------------------------------------------------
 244 DD=${CMAKE_SOURCE_DIR}/PARAM
 245 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 246 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 247 export THETPARPDB=$DD/thetaml_ext.5parm
 248 export ROTPARPDB=$DD/scgauss_ext.parm
 249 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 250 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 251 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 252 export ELEPAR=$DD/electr_631Gdp_ext.parm
 253 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 254 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 255 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 256 export SCPPAR=$DD/scp_ext.parm
 257 export PATTERN=$DD/patterns.cart
 258 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 259 #-----------------------------------------------------------------------------
 260 echo CTEST_FULL_OUTPUT
 261 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 262 ./mremd_check.sh $1
 263 ")
 264
 265 #
 266 # File permissions workaround
 267 #
 268 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 269         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 270         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 271 )
 272
 273 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 274 "#!/bin/sh
 275 export POT=GB
 276 export PREFIX=$1
 277 #-----------------------------------------------------------------------------
 278 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
 279 #-----------------------------------------------------------------------------
 280 DD=${CMAKE_SOURCE_DIR}/PARAM
 281 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 282 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 283 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 284 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 285 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 286 export ELEPAR=$DD/electr_631Gdp_ext.parm
 287 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 288 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 289 export SCPPAR=$DD/scp_ext.parm
 290 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 291 export THETPARPDB=$DD/thetaml_ext.5parm
 292 export ROTPARPDB=$DD/scgauss_ext.parm
 293 export PATTERN=$DD/patterns.cart
 294 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 295 export CONTFUNC=GB
 296 export SIDEP=$DD/contact_ext.3.parm
 297 export SCRATCHDIR=.
 298 #-----------------------------------------------------------------------------
 299 echo CTEST_FULL_OUTPUT
 300 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
 301 ./wham_check.sh $1
 302 ")
 303
 304 #
 305 # File permissions workaround
 306 #
 307 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
 308         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 309         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 310 )
 311
 312 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 313 "#!/bin/sh
 314 export POT=GB
 315 export INPUT=$1
 316 export INTIN=wham
 317 export OUTPUT=clust
 318 export PDB=CART
 319 export COORD=CX
 320 export PRINTCOOR=PRINT_PDB
 321 #-----------------------------------------------------------------------------
 322 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
 323 #-----------------------------------------------------------------------------
 324 DD=${CMAKE_SOURCE_DIR}/PARAM
 325 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 326 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 327 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 328 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 329 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 330 export ELEPAR=$DD/electr_631Gdp_ext.parm
 331 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 332 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 333 export SCPPAR=$DD/scp_ext.parm
 334 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 335 export THETPARPDB=$DD/thetaml_ext.5parm
 336 export ROTPARPDB=$DD/scgauss_ext.parm
 337 export PATTERN=$DD/patterns.cart
 338 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 339 export CONTFUNC=GB
 340 export SIDEP=$DD/contact_ext.3.parm
 341 export SCRATCHDIR=.
 342 #-----------------------------------------------------------------------------
 343 echo CTEST_FULL_OUTPUT
 344 ${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN |uniq
 345 ./cluster_wham_check.sh $1
 346 ")
 347
 348 #
 349 # File permissions workaround
 350 #
 351 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
 352         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 353         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 354 )
 355
 356
 357     add_test(NAME UNRES_M_DOCK_generator COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_DOCK.sh 2WFU_A.pdb 2WFU_B.pdb )
 358     add_test(NAME UNRES_M_DOCK_mremd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 2WFU_dock 1 8 )
 359     add_test(NAME UNRES_M_DOCK_wham COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh wham 2)
 360     add_test(NAME UNRES_M_DOCK_cluster COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh cluster 2 )
 361
 362   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 363 endif(UNRES_WITH_MPI)